4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase ID: 378745
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H28N6/c1-2-28-21(17-27-16-12-23-18-27)24-25-22(28)20-10-14-26(15-11-20)13-6-9-19-7-4-3-5-8-19/h3-9,12,16,18,20H,2,10-11,13-15,17H2,1H3/b9-6+
• InChIKey: KVOJCTILJGFGLC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9600337
• LogD (pH = 7.4): 1.2725517
• Log P: 2.321733
• Molar Refractivity: 115.7636 cm^3
• Polarizability: 42.920666 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -3.18
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7